Hmdb loader
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:01:58 UTC
Update Date2023-02-21 17:26:42 UTC
HMDB IDHMDB0038697
Secondary Accession Numbers
  • HMDB38697
Metabolite Identification
Common Namexi-2,2,6-Trimethyl-1,4-cyclohexanedione
Descriptionxi-2,2,6-Trimethyl-1,4-cyclohexanedione belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. xi-2,2,6-Trimethyl-1,4-cyclohexanedione has been detected, but not quantified in, herbs and spices. This could make XI-2,2,6-trimethyl-1,4-cyclohexanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on xi-2,2,6-Trimethyl-1,4-cyclohexanedione.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC9H14O2
Average Molecular Weight154.2063
Monoisotopic Molecular Weight154.099379692
IUPAC Name2,2,6-trimethylcyclohexane-1,4-dione
Traditional Name2,2,6-trimethylcyclohexane-1,4-dione
CAS Registry NumberNot Available
SMILES
CC1CC(=O)CC(C)(C)C1=O
InChI Identifier
InChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6H,4-5H2,1-3H3
InChI KeyHVHHZSFNAYSPSA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclic ketones
Alternative Parents
Substituents
  • Cyclic ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018102
KNApSAcK IDNot Available
Chemspider ID28029
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound30181
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .